2-(2,5-dimethylphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 790173
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C(=O)Cc2c(ccc(c2)C)C)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)Cc1cc(C)ccc1C
• InChI: InChI=1S/C22H34N2O3/c1-17-5-6-18(2)20(14-17)15-22(26)24-8-7-21(19(16-24)4-3-11-25)23-9-12-27-13-10-23/h5-6,14,19,21,25H,3-4,7-13,15-16H2,1-2H3/t19-,21+/m1/s1
• InChIKey: ZHVUQKVELRLBBJ-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,5-dimethylphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]ethanone
• 别名: 3-{(3R*,4S*)-1-[(2,5-dimethylphenyl)acetyl]-4-morpholin-4-ylpiperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14817674
• LogD (pH = 7.4): 1.5526849
• Log P: 2.0183344
• 摩尔折射率: 109.1363 cm^3
• 极化性: 42.225033 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.51
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6